GENERAL INFO

Title: 000029682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -803.205618692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3365 -2.4440 -0.7834 2.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6913 -96.6821 -108.5817 11.4701 1.6962 -2.3071

JOB |

Energies

Energy Value Units
SCF Done: -803.205596382 Eh
Zero-point correction 0.295847 Eh
Thermal correction to Energy 0.314354 Eh
Thermal correction to Enthalpy 0.315298 Eh
Thermal correction to Gibbs Free Energy 0.246430 Eh
Sum of electronic and zero-point Energies -802.909749 Eh
Sum of electronic and thermal Energies -802.891242 Eh
Sum of electronic and thermal Enthalpies -802.890298 Eh
Sum of electronic and thermal Free Energies -802.959167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5326 -2.3462 0.9544 2.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8590 -97.3044 -108.9083 -10.9543 2.0798 1.5987

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